François Bérenger's repositories
opam-repository
Package descriptions for OPAM
active-learning-notebooks
Jupyter notebooks for ligand optimization studies involving active learning
ccpbiosim-2025-fork
Materials for the workshop during the 2025 CCPBioSim Training Week
cheminformatics-microservice_fork
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
ChemTSv2
Refined and extended version of ChemTS
CORDIAL-fork
Predicts small molecule - protein interaction affinities using convolutional representations of distance-dependent interactions with attention learning (CORDIAL).
creative_ml_course
Creative Machine Learning course and notebook tutorials in JAX, PyTorch and Numpy
DILI
Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration
gflownet
GFlowNet library specialized for graph & molecular data
gmx_MMPBSA-fork
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
GNNImplicitSolvent_fork
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
kgg
An automated workflow to create disease-specific Knowledge Graphs
LoQI-fork
LoQI: Low Energy QM Informed Conformer Generation
molformer-fork
Repository for MolFormer
nvMolKit-fork
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
Open3D
Open3D: A Modern Library for 3D Data Processing
openfe-fep-aws
Educational FEP pipeline using OpenFE on AWS
pauc_fork
Simple Python package to calculate ROC AUC with confidence intervals using DeLong’s method
pharmacophore-toolkit
Generate simple pharmacophore models from RDKit
sklearn_tanimoto_gp
Tanimoto kernels for scikit-learn
SynCoGen
Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling
SyntheMol
Combinatorial antibiotic generation
Token-Mol
Token-Mol 1.0：tokenized drug design with large language model